#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/53/2205340.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2205340
loop_
_publ_author_name
'Miao Du'
'Xiu-Juan Jiang'
'Xiao-Jun Zhao'
_publ_section_title
;
 Diaquabis(2,5-di-3-pyridyl-1,3,4-oxadiazole)dithiocyanatomanganese(II):
 a three-dimensional supramolecular network formed through
 O---H···N and C---H···S
 interactions
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m485
_journal_page_last               m487
_journal_paper_doi               10.1107/S1600536805003764
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Mn (N C S)2 (C12 H8 N4 O2)2 (H2 O)2]'
_chemical_formula_moiety         'C26 H20 Mn N10 O6 S2'
_chemical_formula_sum            'C26 H20 Mn N10 O6 S2'
_chemical_formula_weight         655.58
_chemical_name_systematic
;
Diaquabis(2,5-di-3-pyridyl-1,3,4-oxadiazole)dithiocyanatomanganese(II)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                82.472(3)
_cell_angle_beta                 77.181(3)
_cell_angle_gamma                79.873(3)
_cell_formula_units_Z            1
_cell_length_a                   8.1951(19)
_cell_length_b                   8.762(2)
_cell_length_c                   10.619(3)
_cell_measurement_reflns_used    1513
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.65
_cell_measurement_theta_min      2.58
_cell_volume                     728.5(3)
_computing_cell_refinement       'Apex II'
_computing_data_collection       'Apex II (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'Diamond (Brandenburg & Berndt, 1999)'
_computing_publication_material  'SHELXTL (Bruker, 2001)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0171
_diffrn_reflns_av_sigmaI/netI    0.0270
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4203
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.98
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.648
_exptl_absorpt_correction_T_max  0.931
_exptl_absorpt_correction_T_min  0.772
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             335
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.425
_refine_diff_density_min         -0.355
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         2540
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0346
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0576P)²+0.1207P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0925
_refine_ls_wR_factor_ref         0.0990
_reflns_number_gt                2005
_reflns_number_total             2540
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            rn6041.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'None' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2205340
_cod_database_fobs_code          2205340
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_type_symbol
Mn1 0.5000 0.0000 0.5000 0.04117(17) Uani d S 1 Mn
S1 0.83885(8) 0.33655(9) 0.17907(8) 0.0771(3) Uani d . 1 S
O1 0.42139(18) 0.22308(17) -0.00282(13) 0.0417(4) Uani d . 1 O
O2 0.67530(19) -0.21189(18) 0.43958(13) 0.0518(4) Uani d D 1 O
H2A 0.6905 -0.2269 0.3600 0.062 Uiso d RD 1 H
H2B 0.6658 -0.2942 0.4911 0.062 Uiso d RD 1 H
N1 0.6863(3) 0.5355(2) -0.3704(2) 0.0612(6) Uani d . 1 N
N2 0.3127(2) 0.2409(2) -0.17602(16) 0.0467(5) Uani d . 1 N
N3 0.2210(2) 0.1467(2) -0.07675(16) 0.0459(5) Uani d . 1 N
N4 0.3229(2) -0.0161(2) 0.35803(15) 0.0408(4) Uani d . 1 N
N5 0.6484(2) 0.1369(2) 0.35059(18) 0.0559(5) Uani d . 1 N
C1 0.1073(3) -0.0160(3) 0.1882(2) 0.0454(5) Uani d . 1 C
H1 0.0353 -0.0161 0.1317 0.054 Uiso calc R 1 H
C2 0.0761(3) -0.0896(3) 0.3123(2) 0.0482(6) Uani d . 1 C
H2 -0.0178 -0.1404 0.3412 0.058 Uiso calc R 1 H
C3 0.1860(3) -0.0871(3) 0.3930(2) 0.0459(5) Uani d . 1 C
H3 0.1636 -0.1375 0.4762 0.055 Uiso calc R 1 H
C4 0.3517(3) 0.0557(2) 0.23804(19) 0.0401(5) Uani d . 1 C
H4 0.4457 0.1068 0.2120 0.048 Uiso calc R 1 H
C5 0.2485(2) 0.0579(2) 0.15041(18) 0.0370(5) Uani d . 1 C
C6 0.2894(3) 0.1401(2) 0.02165(19) 0.0380(5) Uani d . 1 C
C7 0.4270(3) 0.2823(2) -0.12854(19) 0.0400(5) Uani d . 1 C
C8 0.5603(3) 0.3748(2) -0.1877(2) 0.0440(5) Uani d . 1 C
C9 0.6869(3) 0.3857(3) -0.1240(2) 0.0601(7) Uani d . 1 C
H9 0.6865 0.3363 -0.0409 0.072 Uiso calc R 1 H
C10 0.8127(4) 0.4698(3) -0.1843(3) 0.0749(8) Uani d . 1 C
H10 0.8999 0.4780 -0.1436 0.090 Uiso calc R 1 H
C11 0.8071(4) 0.5422(3) -0.3068(3) 0.0712(8) Uani d . 1 C
H11 0.8930 0.5992 -0.3475 0.085 Uiso calc R 1 H
C12 0.5649(3) 0.4527(3) -0.3110(2) 0.0522(6) Uani d . 1 C
H12 0.4792 0.4465 -0.3538 0.063 Uiso calc R 1 H
C13 0.7278(3) 0.2203(3) 0.2788(2) 0.0436(5) Uani d . 1 C
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N5 Mn1 N5 . 2_656 180.00(10) ?
N5 Mn1 O2 . 2_656 90.61(7) yes
N5 Mn1 O2 2_656 2_656 89.39(7) ?
N5 Mn1 O2 . . 89.39(7) yes
N5 Mn1 O2 2_656 . 90.61(7) ?
O2 Mn1 O2 2_656 . 180.0 ?
N5 Mn1 N4 . . 89.80(7) yes
N5 Mn1 N4 2_656 . 90.20(7) yes
O2 Mn1 N4 2_656 . 86.54(6) yes
O2 Mn1 N4 . . 93.46(6) yes
N5 Mn1 N4 . 2_656 90.20(7) ?
N5 Mn1 N4 2_656 2_656 89.80(7) ?
O2 Mn1 N4 2_656 2_656 93.46(6) ?
O2 Mn1 N4 . 2_656 86.54(6) ?
N4 Mn1 N4 . 2_656 180.0 ?
C7 O1 C6 . . 102.77(15) ?
Mn1 O2 H2A . . 115.9 ?
Mn1 O2 H2B . . 116.3 ?
H2A O2 H2B . . 113.7 ?
C12 N1 C11 . . 117.1(2) ?
C7 N2 N3 . . 106.88(16) ?
C6 N3 N2 . . 105.70(17) ?
C3 N4 C4 . . 116.95(18) ?
C3 N4 Mn1 . . 123.21(13) ?
C4 N4 Mn1 . . 119.73(13) ?
C13 N5 Mn1 . . 173.4(2) ?
C5 C1 C2 . . 117.98(19) ?
C5 C1 H1 . . 121.0 ?
C2 C1 H1 . . 121.0 ?
C1 C2 C3 . . 119.2(2) ?
C1 C2 H2 . . 120.4 ?
C3 C2 H2 . . 120.4 ?
N4 C3 C2 . . 123.6(2) ?
N4 C3 H3 . . 118.2 ?
C2 C3 H3 . . 118.2 ?
N4 C4 C5 . . 123.27(19) ?
N4 C4 H4 . . 118.4 ?
C5 C4 H4 . . 118.4 ?
C1 C5 C4 . . 119.04(19) ?
C1 C5 C6 . . 121.52(19) ?
C4 C5 C6 . . 119.43(19) ?
N3 C6 O1 . . 112.63(17) ?
N3 C6 C5 . . 129.9(2) ?
O1 C6 C5 . . 117.49(17) ?
N2 C7 O1 . . 112.03(18) ?
N2 C7 C8 . . 130.84(19) ?
O1 C7 C8 . . 117.09(19) ?
C9 C8 C12 . . 118.2(2) ?
C9 C8 C7 . . 121.0(2) ?
C12 C8 C7 . . 120.8(2) ?
C10 C9 C8 . . 119.3(2) ?
C10 C9 H9 . . 120.4 ?
C8 C9 H9 . . 120.4 ?
C9 C10 C11 . . 118.3(3) ?
C9 C10 H10 . . 120.9 ?
C11 C10 H10 . . 120.9 ?
N1 C11 C10 . . 124.0(2) ?
N1 C11 H11 . . 118.0 ?
C10 C11 H11 . . 118.0 ?
N1 C12 C8 . . 123.1(2) ?
N1 C12 H12 . . 118.5 ?
C8 C12 H12 . . 118.5 ?
N5 C13 S1 . . 179.8(2) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mn1 N5 . 2.1431(19) yes
Mn1 N5 2_656 2.1431(19) ?
Mn1 O2 2_656 2.2107(16) ?
Mn1 O2 . 2.2107(16) yes
Mn1 N4 . 2.3449(17) yes
Mn1 N4 2_656 2.3449(17) ?
S1 C13 . 1.613(2) yes
O1 C7 . 1.361(2) ?
O1 C6 . 1.366(2) ?
O2 H2A . 0.8501 ?
O2 H2B . 0.8501 ?
N1 C12 . 1.330(3) ?
N1 C11 . 1.330(4) ?
N2 C7 . 1.281(3) ?
N2 N3 . 1.413(2) ?
N3 C6 . 1.282(3) ?
N4 C3 . 1.335(3) ?
N4 C4 . 1.336(2) ?
N5 C13 . 1.157(3) yes
C1 C5 . 1.382(3) ?
C1 C2 . 1.380(3) ?
C1 H1 . 0.9300 ?
C2 C3 . 1.378(3) ?
C2 H2 . 0.9300 ?
C3 H3 . 0.9300 ?
C4 C5 . 1.386(3) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.458(3) ?
C7 C8 . 1.455(3) ?
C8 C9 . 1.381(3) ?
C8 C12 . 1.390(3) ?
C9 C10 . 1.366(3) ?
C9 H9 . 0.9300 ?
C10 C11 . 1.377(4) ?
C10 H10 . 0.9300 ?
C11 H11 . 0.9300 ?
C12 H12 . 0.9300 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O2 H2A N2 2_655 0.85 1.98 2.822(3) 170
O2 H2B N1 1_546 0.85 1.96 2.796(3) 165
C10 H10 S1 2_765 0.93 2.84 3.582(4) 138
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion
C7 N2 N3 C6 . -0.1(2)
N5 Mn1 N4 C3 . -177.16(18)
N5 Mn1 N4 C3 2_656 2.84(18)
O2 Mn1 N4 C3 2_656 -86.53(17)
O2 Mn1 N4 C3 . 93.47(17)
N5 Mn1 N4 C4 2_656 178.83(16)
O2 Mn1 N4 C4 2_656 89.46(16)
O2 Mn1 N4 C4 . -90.54(16)
C5 C1 C2 C3 . -0.1(3)
C4 N4 C3 C2 . 0.2(3)
Mn1 N4 C3 C2 . 176.29(17)
C1 C2 C3 N4 . 0.2(4)
C3 N4 C4 C5 . -0.7(3)
Mn1 N4 C4 C5 . -176.90(15)
C2 C1 C5 C4 . -0.3(3)
C2 C1 C5 C6 . -179.2(2)
N4 C4 C5 C1 . 0.7(3)
N4 C4 C5 C6 . 179.64(19)
N2 N3 C6 O1 . 0.0(2)
N2 N3 C6 C5 . -179.1(2)
C7 O1 C6 N3 . 0.0(2)
C7 O1 C6 C5 . 179.30(18)
C1 C5 C6 N3 . -7.4(4)
C4 C5 C6 N3 . 173.7(2)
C1 C5 C6 O1 . 173.49(18)
C4 C5 C6 O1 . -5.4(3)
N3 N2 C7 O1 . 0.1(2)
N3 N2 C7 C8 . 177.7(2)
C6 O1 C7 N2 . -0.1(2)
C6 O1 C7 C8 . -178.06(17)
N2 C7 C8 C9 . -169.9(2)
O1 C7 C8 C9 . 7.6(3)
N2 C7 C8 C12 . 9.1(4)
O1 C7 C8 C12 . -173.42(19)
C12 C8 C9 C10 . -1.0(4)
C7 C8 C9 C10 . 178.0(2)
C8 C9 C10 C11 . 0.6(4)
C12 N1 C11 C10 . -0.4(4)
C9 C10 C11 N1 . 0.1(5)
C11 N1 C12 C8 . 0.0(4)
C9 C8 C12 N1 . 0.7(4)
C7 C8 C12 N1 . -178.3(2)
